Information card for entry 7051701

Structure parameters

• Formula: C13 H15 N5 O
• Calculated formula: C13 H15 N5 O
• SMILES: O=C1N(NC(NN1C)c1cccc2c1nccc2)C
• Title of publication: Conformation and crystal packing sensitivity to substitution of thioxo- and oxo-tetrazane derivatives
• Authors of publication: Oms, Olivier; Norel, Lucie; Chamoreau, Lise-Marie; Rousselière, Hélène; Train, Cyrille
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 8
• Pages of publication: 1663
• a: 7.8076 ± 0.0007 Å
• b: 15.593 ± 0.002 Å
• c: 10.9987 ± 0.0014 Å
• α: 90°
• β: 107.222 ± 0.01°
• γ: 90°
• Cell volume: 1279 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No